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  1. Third-Parties
  2. MatprojStructure
  3. mp-542293

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-542293
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 2
  • Element list: ['Ba', 'Bi']
  • Chemical System: Ba-Bi
  • Density: 6.652351588002693
  • Atomic Density: 0.023366545862472776
  • Unit Cell Volume: 1797.4415323170633
  • Molar Volume: 25.772490274960585
  • Full Formula: Ba22 Bi20
  • Reduced Formula: Ba11Bi10
  • Formula Anonymous: A10B11
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -157.41664358
  • Final energy per atom: -3.748015323333333
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.